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"results": [
{
"id": "mp-1245587",
"created_at": "2022-09-04T14:45:01.074175Z",
"structure_string": "Sr6 Ir6 N10\n1.0\n6.506228 -0.139325 -0.767556\n-0.876786 7.645357 0.542625\n-3.121230 -2.616046 7.536155\nSr Ir N\n6 6 10\ndirect\n0.728702 0.407096 0.601401 Sr\n0.271298 0.592904 0.398599 Sr\n0.673202 0.879050 0.877292 Sr\n0.326798 0.120950 0.122708 Sr\n0.690060 0.693416 0.217885 Sr\n0.309940 0.306584 0.782115 Sr\n0.887990 0.340664 0.990904 Ir\n0.112010 0.659336 0.009096 Ir\n0.767126 0.996540 0.578834 Ir\n0.232874 0.003460 0.421166 Ir\n0.088895 0.795676 0.718058 Ir\n0.911105 0.204324 0.281942 Ir\n0.950492 0.148470 0.832805 N\n0.049508 0.851530 0.167195 N\n0.723490 0.732603 0.558855 N\n0.276510 0.267397 0.441145 N\n0.733116 0.532698 0.909598 N\n0.266883 0.467302 0.090402 N\n0.243068 0.896229 0.600004 N\n0.756932 0.103771 0.399996 N\n0.339954 0.776402 0.947066 N\n0.660046 0.223598 0.052934 N\n",
"nsites": 22,
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"elements": [
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"formula_full": "Sr6 Ir6 N10",
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"energy": -153.96074533,
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"spacegroup": 2
},
{
"id": "mp-1211171",
"created_at": "2022-09-04T14:45:00.567481Z",
"structure_string": "Li2 Er2 S4 O16\n1.0\n7.535172 0.000000 0.000000\n0.000000 7.535172 0.000000\n0.000000 0.000000 5.842808\nLi Er S O\n2 2 4 16\ndirect\n0.000000 0.500000 0.750000 Li\n0.500000 0.000000 0.250000 Li\n0.000000 0.500000 0.250000 Er\n0.500000 0.000000 0.750000 Er\n0.776897 0.723103 0.750000 S\n0.223103 0.276897 0.750000 S\n0.723103 0.223103 0.250000 S\n0.276897 0.776897 0.250000 S\n0.913173 0.683543 0.565513 O\n0.086827 0.316457 0.565513 O\n0.586827 0.183543 0.065513 O\n0.413173 0.816457 0.065513 O\n0.683543 0.086827 0.434487 O\n0.316457 0.913173 0.434487 O\n0.816457 0.586827 0.934487 O\n0.183543 0.413173 0.934487 O\n0.595729 0.708900 0.654580 O\n0.404271 0.291100 0.654580 O\n0.904271 0.208900 0.154580 O\n0.095729 0.791100 0.154580 O\n0.291100 0.595729 0.345420 O\n0.708900 0.404271 0.345420 O\n0.208900 0.095729 0.845420 O\n0.791100 0.904271 0.845420 O\n",
"nsites": 24,
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"elements": [
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"Er",
"S",
"O"
],
"chemical_system": "Er-Li-O-S",
"density": 3.667228179109015,
"density_atomic": 0.07234412800844146,
"volume": 331.74772660470194,
"volume_molar": 8.324297943431299,
"formula_full": "Li2 Er2 S4 O16",
"formula_reduced": "LiEr(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -166.19485903,
"energy_per_atom": -6.9247857929166665,
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"updated_at": "2021-11-28T01:36:50.528000Z",
"spacegroup": 118
},
{
"id": "mp-1021392",
"created_at": "2022-09-04T14:45:00.597143Z",
"structure_string": "Mg12 Sn2 C2\n1.0\n4.585308 0.000000 0.000000\n0.000000 5.933397 0.000000\n0.000000 0.000000 12.316691\nMg Sn C\n12 2 2\ndirect\n0.000000 0.274898 0.102041 Mg\n0.000000 0.725102 0.102041 Mg\n0.000000 0.000000 0.325082 Mg\n0.500000 0.754155 0.436532 Mg\n0.500000 0.245845 0.436532 Mg\n0.500000 0.000000 0.177639 Mg\n0.000000 0.774898 0.602041 Mg\n0.000000 0.225102 0.602041 Mg\n0.000000 0.500000 0.825082 Mg\n0.500000 0.254155 0.936532 Mg\n0.500000 0.745845 0.936532 Mg\n0.500000 0.500000 0.677639 Mg\n0.000000 0.500000 0.347563 Sn\n0.000000 0.000000 0.847563 Sn\n0.500000 0.500000 0.072571 C\n0.500000 0.000000 0.572571 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Sn",
"C"
],
"chemical_system": "C-Mg-Sn",
"density": 2.740866536096446,
"density_atomic": 0.04774787144766006,
"volume": 335.09347149723254,
"volume_molar": 12.61237533195864,
"formula_full": "Mg12 Sn2 C2",
"formula_reduced": "Mg6SnC",
"formula_anonymous": "ABC6",
"energy": -39.68491914,
"energy_per_atom": -2.48030744625,
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"spacegroup": 38
},
{
"id": "mp-1186731",
"created_at": "2022-09-04T14:45:00.602409Z",
"structure_string": "Pr6 Si2\n1.0\n7.152284 0.000000 0.000000\n-3.576142 6.194059 0.000000\n0.000000 0.000000 5.130277\nPr Si\n6 2\ndirect\n0.182558 0.365117 0.250000 Pr\n0.634885 0.817443 0.250000 Pr\n0.182558 0.817443 0.250000 Pr\n0.817443 0.634884 0.750001 Pr\n0.365116 0.182557 0.750001 Pr\n0.817442 0.182557 0.750001 Pr\n0.333334 0.666668 0.750001 Si\n0.666667 0.333332 0.250000 Si\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Si"
],
"chemical_system": "Pr-Si",
"density": 6.587342394435484,
"density_atomic": 0.03519889935276501,
"volume": 227.27983394661368,
"volume_molar": 17.108889399199175,
"formula_full": "Pr6 Si2",
"formula_reduced": "Pr3Si",
"formula_anonymous": "AB3",
"energy": -41.23823087,
"energy_per_atom": -5.15477885875,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:48.948000Z",
"spacegroup": 194
},
{
"id": "mp-1228720",
"created_at": "2022-09-04T14:45:00.603962Z",
"structure_string": "Ba8 Sr2 Yb5 Cu15 O35\n1.0\n3.806251 0.000000 0.000000\n0.000000 14.141220 0.000000\n0.000000 3.603186 16.175081\nBa Sr Yb Cu O\n8 2 5 15 35\ndirect\n0.500000 0.985995 0.824271 Ba\n0.500000 0.387456 0.424356 Ba\n0.500000 0.787137 0.025097 Ba\n0.500000 0.187090 0.624422 Ba\n0.500000 0.586554 0.224201 Ba\n0.500000 0.613860 0.574011 Ba\n0.500000 0.012373 0.175330 Ba\n0.500000 0.411909 0.776366 Ba\n0.500000 0.815365 0.376569 Sr\n0.500000 0.215424 0.977540 Sr\n0.500000 0.999091 0.499317 Yb\n0.500000 0.799833 0.699593 Yb\n0.500000 0.199672 0.299769 Yb\n0.500000 0.399129 0.099467 Yb\n0.500000 0.599632 0.900081 Yb\n0.000000 0.985616 0.656949 Cu\n0.000000 0.785622 0.857121 Cu\n0.000000 0.185509 0.457013 Cu\n0.000000 0.385411 0.256769 Cu\n0.000000 0.585442 0.056935 Cu\n0.000000 0.813111 0.541340 Cu\n0.000000 0.613972 0.742714 Cu\n0.000000 0.012207 0.342136 Cu\n0.000000 0.212789 0.141453 Cu\n0.000000 0.412324 0.942347 Cu\n0.000000 0.200619 0.801140 Cu\n0.000000 0.001297 0.000613 Cu\n0.000000 0.400462 0.600201 Cu\n0.000000 0.601611 0.400124 Cu\n0.000000 0.801003 0.201025 Cu\n0.500000 0.974204 0.649400 O\n0.500000 0.774343 0.849627 O\n0.500000 0.173992 0.449341 O\n0.500000 0.374116 0.249458 O\n0.500000 0.574119 0.049533 O\n0.500000 0.825066 0.548562 O\n0.500000 0.625340 0.750224 O\n0.500000 0.023389 0.350037 O\n0.500000 0.224838 0.148566 O\n0.500000 0.423153 0.950293 O\n0.000000 0.105574 0.738910 O\n0.000000 0.907748 0.936852 O\n0.000000 0.306008 0.537598 O\n0.000000 0.507660 0.336739 O\n0.000000 0.705751 0.138637 O\n0.000000 0.701612 0.457729 O\n0.000000 0.494439 0.663102 O\n0.000000 0.890624 0.269281 O\n0.000000 0.101501 0.058235 O\n0.000000 0.289214 0.869841 O\n0.000000 0.300266 0.701335 O\n0.000000 0.102567 0.901778 O\n0.000000 0.501687 0.499917 O\n0.000000 0.702468 0.301482 O\n0.000000 0.901894 0.101254 O\n0.000000 0.875528 0.750333 O\n0.000000 0.275331 0.350264 O\n0.000000 0.675565 0.950300 O\n0.000000 0.074739 0.549945 O\n0.000000 0.474800 0.149830 O\n0.000000 0.724455 0.649032 O\n0.000000 0.123721 0.249112 O\n0.000000 0.523723 0.849796 O\n0.000000 0.921575 0.447642 O\n0.000000 0.321475 0.047744 O\n",
"nsites": 65,
"nelements": 5,
"elements": [
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"Sr",
"Yb",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Sr-Yb",
"density": 6.965877862085832,
"density_atomic": 0.07465907237646813,
"volume": 870.6242648212626,
"volume_molar": 8.06618749511563,
"formula_full": "Ba8 Sr2 Yb5 Cu15 O35",
"formula_reduced": "Ba8Sr2Yb5(Cu3O7)5",
"formula_anonymous": "A2B5C8D15E35",
"energy": -393.37013588,
"energy_per_atom": -6.051848244307693,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:48.067000Z",
"spacegroup": 6
},
{
"id": "mp-1208492",
"created_at": "2022-09-04T14:45:00.609498Z",
"structure_string": "Tb4 B8 Ir8\n1.0\n-4.575694 -4.582367 0.000000\n-4.575694 4.582367 0.000000\n4.575694 0.000000 -6.921811\nTb B Ir\n4 8 8\ndirect\n0.625000 0.875000 0.750000 Tb\n0.125000 0.875000 0.750000 Tb\n0.125000 0.375000 0.250000 Tb\n0.125000 0.875000 0.250000 Tb\n0.388219 0.245748 0.779107 B\n0.390888 0.533359 0.779107 B\n0.754252 0.611781 0.220893 B\n0.861781 0.504252 0.720893 B\n0.466641 0.609112 0.220893 B\n0.859112 0.216641 0.720893 B\n0.495748 0.138219 0.279107 B\n0.783359 0.140888 0.279107 B\n0.181292 0.469669 0.940912 Ir\n0.759620 0.471242 0.940912 Ir\n0.530331 0.818708 0.059088 Ir\n0.068708 0.280331 0.559088 Ir\n0.528758 0.240380 0.059088 Ir\n0.490380 0.278758 0.559088 Ir\n0.719669 0.931292 0.440912 Ir\n0.721242 0.509620 0.440912 Ir\n",
"nsites": 20,
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"elements": [
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"B",
"Ir"
],
"chemical_system": "B-Ir-Tb",
"density": 12.928454950067048,
"density_atomic": 0.0689022527429695,
"volume": 290.2662714760181,
"volume_molar": 8.740121723544771,
"formula_full": "Tb4 B8 Ir8",
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"spacegroup": 141
},
{
"id": "mp-1233165",
"created_at": "2022-09-04T14:45:00.654592Z",
"structure_string": "Mg1 Mo6 O16\n1.0\n6.234118 -0.021884 0.061181\n-3.135565 5.409401 0.014211\n0.102310 0.086981 9.597447\nMg Mo O\n1 6 16\ndirect\n0.348217 0.675963 0.530234 Mg\n0.645277 0.785504 0.232984 Mo\n0.866733 0.201079 0.743959 Mo\n0.120507 0.310656 0.258088 Mo\n0.803401 0.666686 0.742974 Mo\n0.337836 0.136539 0.743516 Mo\n0.196990 0.868162 0.257892 Mo\n0.817201 0.121886 0.156141 O\n0.679309 0.861951 0.644525 O\n0.189934 0.328557 0.641831 O\n0.852091 0.691762 0.154855 O\n0.309878 0.191130 0.160735 O\n0.147162 0.818887 0.641476 O\n0.530860 0.487400 0.851029 O\n0.054467 0.519227 0.367799 O\n0.482652 0.943967 0.368075 O\n0.502996 0.038922 0.852165 O\n0.975869 0.991858 0.362496 O\n0.996857 0.997688 0.843948 O\n0.347677 0.668193 0.134852 O\n0.954636 0.463775 0.851606 O\n0.488218 0.539285 0.371601 O\n0.674153 0.336762 0.628751 O\n",
"nsites": 23,
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"volume": 322.93636131461216,
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"formula_full": "Mg1 Mo6 O16",
"formula_reduced": "Mg(Mo3O8)2",
"formula_anonymous": "AB6C16",
"energy": -189.45459716,
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"updated_at": "2021-11-28T01:36:45.467000Z",
"spacegroup": 1
},
{
"id": "mp-1235237",
"created_at": "2022-09-04T14:45:01.732354Z",
"structure_string": "Li1 Pr2 Zn2 P2 O2\n1.0\n3.998527 0.028961 10.196083\n1.951411 3.490135 10.196083\n0.048967 0.028961 10.951983\nLi Pr Zn P O\n1 2 2 2 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.611108 0.611108 0.611108 Pr\n0.388892 0.388892 0.388892 Pr\n0.195710 0.195710 0.195710 Zn\n0.804290 0.804290 0.804290 Zn\n0.116295 0.116295 0.116295 P\n0.883705 0.883705 0.883705 P\n0.692237 0.692237 0.692237 O\n0.307763 0.307763 0.307763 O\n",
"nsites": 9,
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"elements": [
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"Pr",
"Zn",
"P",
"O"
],
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"density": 5.689062946007372,
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"volume": 149.8877874528099,
"volume_molar": 10.029392824953145,
"formula_full": "Li1 Pr2 Zn2 P2 O2",
"formula_reduced": "LiPr2Zn2(PO)2",
"formula_anonymous": "AB2C2D2E2",
"energy": -48.69653948000001,
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"updated_at": "2021-11-28T01:36:48.832000Z",
"spacegroup": 166
},
{
"id": "mp-1184785",
"created_at": "2022-09-04T14:45:01.469381Z",
"structure_string": "In1 Ga3\n1.0\n4.389010 0.000000 0.000000\n0.000000 4.389010 0.000000\n0.000000 0.000000 4.389010\nIn Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n",
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"density": 6.363220472016692,
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"volume": 84.54729376994669,
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"formula_full": "In1 Ga3",
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"energy": -11.67350801,
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"spacegroup": 221
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{
"id": "mp-1180540",
"created_at": "2022-09-04T14:45:01.484625Z",
"structure_string": "Li4 Sc4 Si8 O24\n1.0\n9.047724 0.000000 0.000000\n0.000000 5.407886 0.000000\n0.000000 1.953543 9.295183\nLi Sc Si O\n4 4 8 24\ndirect\n0.504361 0.502912 0.749921 Li\n0.995639 0.002912 0.749921 Li\n0.495639 0.497088 0.250079 Li\n0.004361 0.997088 0.250079 Li\n0.355843 0.003130 0.750049 Sc\n0.144157 0.503130 0.750049 Sc\n0.855843 0.496870 0.249951 Sc\n0.644157 0.996870 0.249951 Sc\n0.163508 0.731568 0.048843 Si\n0.836492 0.268432 0.951157 Si\n0.663508 0.768432 0.951157 Si\n0.836490 0.725564 0.548791 Si\n0.336490 0.774436 0.451209 Si\n0.336492 0.231568 0.048843 Si\n0.163510 0.274436 0.451209 Si\n0.663510 0.225564 0.548791 Si\n0.497923 0.772026 0.377738 O\n0.248805 0.459968 0.104910 O\n0.251195 0.959968 0.104910 O\n0.002077 0.272026 0.377738 O\n0.748805 0.040032 0.895090 O\n0.238411 0.555635 0.396580 O\n0.751195 0.540032 0.895090 O\n0.166646 0.789946 0.871023 O\n0.166080 0.215970 0.629160 O\n0.666080 0.284030 0.370840 O\n0.261589 0.055635 0.396580 O\n0.500617 0.780108 0.879465 O\n0.666646 0.710054 0.128977 O\n0.738411 0.944365 0.603420 O\n0.999383 0.280108 0.879465 O\n0.333920 0.715970 0.629160 O\n0.502077 0.227974 0.622262 O\n0.997923 0.727974 0.622262 O\n0.333354 0.289946 0.871023 O\n0.499383 0.219892 0.120535 O\n0.761589 0.444365 0.603420 O\n0.833354 0.210054 0.128977 O\n0.833920 0.784030 0.370840 O\n0.000617 0.719892 0.120535 O\n",
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"elements": [
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],
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"volume_molar": 6.847242790873982,
"formula_full": "Li4 Sc4 Si8 O24",
"formula_reduced": "LiSc(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -328.72256223,
"energy_per_atom": -8.21806405575,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -312.23456223,
"band_gap": 4.957599999999999,
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"total_magnetization": 0.0037449,
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"updated_at": "2021-11-28T01:36:47.040000Z",
"spacegroup": 14
},
{
"id": "mp-1409503",
"created_at": "2022-09-04T14:45:01.612752Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n0.000000 4.301153 4.301153\n4.301153 0.000000 4.301153\n4.301153 4.301153 0.000000\nMg Mn O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.125000 0.125000 0.625000 Mn\n0.125000 0.625000 0.125000 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.125000 Mn\n0.885517 0.343450 0.885517 O\n0.364483 0.364483 0.906550 O\n0.364483 0.364483 0.364483 O\n0.906550 0.364483 0.364483 O\n0.885517 0.885517 0.885517 O\n0.343450 0.885517 0.885517 O\n0.364483 0.906550 0.364483 O\n0.885517 0.885517 0.343450 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.135722363543122,
"density_atomic": 0.08797177717897149,
"volume": 159.14194812181785,
"volume_molar": 6.845537231501463,
"formula_full": "Mg2 Mn4 O8",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -108.81440909,
"energy_per_atom": -7.772457792142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.64640909,
"band_gap": 0.0829999999999997,
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"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.674000Z",
"spacegroup": 227
},
{
"id": "mp-975142",
"created_at": "2022-09-04T14:45:01.649364Z",
"structure_string": "Rh2 I2\n1.0\n2.046252 -3.544213 0.000000\n2.046252 3.544213 0.000000\n0.000000 0.000000 7.446998\nRh I\n2 2\ndirect\n0.666667 0.333333 0.864454 Rh\n0.333333 0.666667 0.364454 Rh\n0.666667 0.333333 0.510546 I\n0.333333 0.666667 0.010546 I\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"I"
],
"chemical_system": "I-Rh",
"density": 7.065742320932789,
"density_atomic": 0.037031374091603626,
"volume": 108.01651567412259,
"volume_molar": 16.262266544857813,
"formula_full": "Rh2 I2",
"formula_reduced": "RhI",
"formula_anonymous": "AB",
"energy": -17.04291817,
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"energy_above_hull": null,
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"energy_uncorrected": -16.28491817,
"band_gap": 0.0,
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"total_magnetization": 4.86e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.615000Z",
"spacegroup": 186
}
]
}